N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 599361
• 分子式: C16H22F3NO3
• 平均质量: 333.3459896
• 单一同位素质量: 333.15517823
• SMILES: c1(c(cc(o1)C)CNC1CC2(OCC1)CCOCC2)C(F)(F)F
• Canonical SMILES: Cc1oc(c(c1)CNC1CCOC2(C1)CCOCC2)C(F)(F)F
• InChI: InChI=1S/C16H22F3NO3/c1-11-8-12(14(23-11)16(17,18)19)10-20-13-2-5-22-15(9-13)3-6-21-7-4-15/h8,13,20H,2-7,9-10H2,1H3
• InChIKey: RBNXADGHIIBHDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5697067
• LogD (pH = 7.4): -0.18369794
• Log P: 1.515392
• 摩尔折射率: 79.6609 cm^3
• 极化性: 30.013014 Å^3
• 极化表面积: 43.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.54
• 极化表面积: 43.63 Å^2
• 可自由旋转的化学键: 4